1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea

C21H33N5O3 — CID 122556206

IUPAC1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea
SMILESCC(C)C(=O)N1CCn2nc(CNC(=O)NC3COC4(CCCCC4)C3)cc2C1
InChIInChI=1S/C21H33N5O3/c1-15(2)19(27)25-8-9-26-18(13-25)10-16(24-26)12-22-20(28)23-17-11-21(29-14-17)6-4-3-5-7-21/h10,15,17H,3-9,11-14H2,1-2H3,(H2,22,23,28)
InChIKeyDVHFVUITKINDAB-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.17
Rot. Bonds4

About 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea

1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea (PubChem CID 122556206) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea.

Molecular Properties

Compound Name1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea
PubChem CID122556206
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea
SMILESCC(C)C(=O)N1CCn2nc(CNC(=O)NC3COC4(CCCCC4)C3)cc2C1
InChIInChI=1S/C21H33N5O3/c1-15(2)19(27)25-8-9-26-18(13-25)10-16(24-26)12-22-20(28)23-17-11-21(29-14-17)6-4-3-5-7-21/h10,15,17H,3-9,11-14H2,1-2H3,(H2,22,23,28)
InChIKeyDVHFVUITKINDAB-UHFFFAOYSA-N
XLogP2.17
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea with MolForge

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Related Compounds

N-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]thiomorpholine-4-carboxamide
CID 122562948
1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-3-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
CID 122566386
4-(hydroxymethyl)-N-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]benzamide
CID 118776714
4-methyl-N-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 118773964
1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)propyl]urea
CID 125447956
1-(difluoromethyl)-N-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrazole-3-carboxamide
CID 118775367
4-methoxy-3-methyl-N-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]benzamide
CID 118767725
N-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-4-(tetrazol-1-yl)benzamide
CID 121496207
2-ethoxy-N-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyridine-3-carboxamide
CID 118780463
2-methyl-1-[2-(piperazin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 177354703
propan-2-yl N-[[5-(cyclobutanecarbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]carbamate
CID 118765291
1-[(2R)-butan-2-yl]-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 96580555

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea?
The IUPAC name of 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea (CID 122556206) is 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea.
What is the SMILES notation for 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea?
The canonical SMILES for 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea is CC(C)C(=O)N1CCn2nc(CNC(=O)NC3COC4(CCCCC4)C3)cc2C1.
What is the InChIKey of 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea?
The InChIKey is DVHFVUITKINDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-15(2)19(27)25-8-9-26-18(13-25)10-16(24-26)12-22-20(28)23-17-11-21(29-14-17)6-4-3-5-7-21/h10,15,17H,3-9,11-14H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea?
1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea has a molecular weight of 403.53 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-3-(1-oxaspiro[4.5]decan-3-yl)urea is sourced from PubChem (CID 122556206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).